2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide

C36H43N7O5S — CID 90005540

IUPAC2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(N(C)C(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C36H43N7O5S/c1-27-23-35(41-21-19-38(2)20-22-41)37-32-14-13-30(24-31(27)32)39(3)36(44)26-42(49(47,48)34-12-8-7-11-33(34)43(45)46)29-15-17-40(18-16-29)25-28-9-5-4-6-10-28/h4-14,23-24,29H,15-22,25-26H2,1-3H3
InChIKeyVJHYTWKWVCSQTB-UHFFFAOYSA-N
MW685.85 g/mol
LogP4.52
Rot. Bonds10

About 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide

2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide (PubChem CID 90005540) has the molecular formula C36H43N7O5S and a molecular weight of 685.85 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
PubChem CID90005540
Molecular FormulaC36H43N7O5S
Molecular Weight685.85 g/mol
Exact Mass685.30
IUPAC Name2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(N(C)C(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C36H43N7O5S/c1-27-23-35(41-21-19-38(2)20-22-41)37-32-14-13-30(24-31(27)32)39(3)36(44)26-42(49(47,48)34-12-8-7-11-33(34)43(45)46)29-15-17-40(18-16-29)25-28-9-5-4-6-10-28/h4-14,23-24,29H,15-22,25-26H2,1-3H3
InChIKeyVJHYTWKWVCSQTB-UHFFFAOYSA-N
XLogP4.52
TPSA123.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide (CID 90005540) is 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide is Cc1cc(N2CCN(C)CC2)nc2ccc(N(C)C(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?
The InChIKey is VJHYTWKWVCSQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O5S/c1-27-23-35(41-21-19-38(2)20-22-41)37-32-14-13-30(24-31(27)32)39(3)36(44)26-42(49(47,48)34-12-8-7-11-33(34)43(45)46)29-15-17-40(18-16-29)25-28-9-5-4-6-10-28/h4-14,23-24,29H,15-22,25-26H2,1-3H3.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?
2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide has a molecular weight of 685.85 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-methyl-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide is sourced from PubChem (CID 90005540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).